1-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 457031
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H23FN6O2/c1-14-12-24-22(26-20(14)17-4-6-18(23)7-5-17)29-15(2)19(13-25-29)21(31)28-10-8-27(9-11-28)16(3)30/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: GROWLUXZBAYJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(4-fluorophenyl)-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0750976
• LogD (pH = 7.4): 2.0751066
• Log P: 2.0751066
• 摩尔折射率: 115.3946 cm^3
• 极化性: 43.47764 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.65
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3